RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0128362
RefMet name	Aldosterone
Systematic name	11beta,21-dihydroxy-3,20-dioxo-pregn-4-ene-18-al
Synonyms	PubChem Synonyms
Sum Composition	ST 21:4;O5	View other entries in RefMet with this sum composition
Exact mass	360.193675 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C21H28O5	View other entries in RefMet with this formula
Molecular descriptors
Molfile	35389 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10 H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1
InChIKey	PQSUYGKTWSAVDQ-ZVIOFETBSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@H](C(=O)CO)[C@]3(C[C@@H]([C@H]21)O)C=O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Sterol Lipids
Main Class	Steroids
Sub Class	C21 Steroids
Distribution of Aldosterone in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Aldosterone
External Links
Pubchem CID	5839
LIPID MAPS	LMST02030026
ChEBI ID	27584
KEGG ID	C01780
HMDB ID	HMDB0000037
MetaCyc ID	ALDOSTERONE
EPA CompTox	DTXCID80209155
Spectral data for Aldosterone standards
NP-MRD ID(NMR)	View NMR spectra
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Aldosterone

Rxn ID	KEGG Reaction	Enzyme
R03263	18-Hydroxycorticosterone + Reduced adrenal ferredoxin + Oxygen <=> Aldosterone + Oxidized adrenal ferredoxin + 2 H2O	18-Hydroxycorticosterone + Reduced adrenal ferredoxin + Oxygen <=> Aldosterone + Oxidized adrenal ferredoxin + 2 H2O
R03713	11beta,21-Dihydroxy-3,20-oxo-5beta-pregnan-18-al + NADP+ <=> Aldosterone + NADPH + H+	11beta,21-Dihydroxy-3,20-oxo-5beta-pregnan-18-al:NADP+ delta4-oxidoreductase

Table of KEGG human pathways containing Aldosterone

Pathway ID	Human Pathway	# of reactions
hsa00140	Steroid hormone biosynthesis	2